2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane

C21H38O2 — CID 71479982

IUPAC2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane
SMILES[2H]C([2H])(CC)C([2H])([2H])CCCC#CCCCCCCCOC1CCCCO1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h21H,2-7,10-20H2,1H3/i3D2,4D2
InChIKeyYKVZYOYAJZOFOO-KHORGVISSA-N
MW326.56 g/mol
LogP6.23
Rot. Bonds13

About 2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane

2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane (PubChem CID 71479982) has the molecular formula C21H38O2 and a molecular weight of 326.56 g/mol. Its IUPAC name is 2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane.

Molecular Properties

Compound Name2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane
PubChem CID71479982
Molecular FormulaC21H38O2
Molecular Weight326.56 g/mol
Exact Mass326.31
IUPAC Name2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane
SMILES[2H]C([2H])(CC)C([2H])([2H])CCCC#CCCCCCCCOC1CCCCO1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h21H,2-7,10-20H2,1H3/i3D2,4D2
InChIKeyYKVZYOYAJZOFOO-KHORGVISSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-tridec-6-ynoxyoxane
CID 124565996
2-heptadec-13-ynoxyoxane
CID 11099777
2-hexadeca-6,12-diynoxyoxane
CID 163386043
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996
8-(oxan-2-yloxy)oct-2-yn-1-ol
CID 20521626
(2R)-2-[(Z)-tridec-9-en-5-ynoxy]oxane
CID 125486244
2-octacosoxyoxane
CID 11214102
2-(9-iodonon-8-ynoxy)oxane
CID 558907
1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne
CID 161441664
2-octadeca-2,5,8-triynoxyoxane
CID 11099965
2-dodeca-2,7-diynoxyoxane
CID 57283725
2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane
CID 102157587

Frequently Asked Questions

What is the IUPAC name of 2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane?
The IUPAC name of 2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane (CID 71479982) is 2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane.
What is the SMILES notation for 2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane?
The canonical SMILES for 2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane is [2H]C([2H])(CC)C([2H])([2H])CCCC#CCCCCCCCOC1CCCCO1.
What is the InChIKey of 2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane?
The InChIKey is YKVZYOYAJZOFOO-KHORGVISSA-N. The full InChI is InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h21H,2-7,10-20H2,1H3/i3D2,4D2.
What are the key properties of 2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane?
2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane has a molecular weight of 326.56 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane is sourced from PubChem (CID 71479982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).